methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate

C27H35N5O4 — CID 142150764

IUPACmethyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate
SMILESCCNC1(C(N)=O)CCN(CCCCN(CC(=O)OC)C(=O)c2cc(C#N)cc3ccccc23)CC1
InChIInChI=1S/C27H35N5O4/c1-3-30-27(26(29)35)10-14-31(15-11-27)12-6-7-13-32(19-24(33)36-2)25(34)23-17-20(18-28)16-21-8-4-5-9-22(21)23/h4-5,8-9,16-17,30H,3,6-7,10-15,19H2,1-2H3,(H2,29,35)
InChIKeyAGJWCOMATCIPGO-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.04
Rot. Bonds11

About methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate

methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate (PubChem CID 142150764) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate
PubChem CID142150764
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Namemethyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate
SMILESCCNC1(C(N)=O)CCN(CCCCN(CC(=O)OC)C(=O)c2cc(C#N)cc3ccccc23)CC1
InChIInChI=1S/C27H35N5O4/c1-3-30-27(26(29)35)10-14-31(15-11-27)12-6-7-13-32(19-24(33)36-2)25(34)23-17-20(18-28)16-21-8-4-5-9-22(21)23/h4-5,8-9,16-17,30H,3,6-7,10-15,19H2,1-2H3,(H2,29,35)
InChIKeyAGJWCOMATCIPGO-UHFFFAOYSA-N
XLogP2.04
TPSA128.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate (CID 142150764) is methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate is CCNC1(C(N)=O)CCN(CCCCN(CC(=O)OC)C(=O)c2cc(C#N)cc3ccccc23)CC1.
What is the InChIKey of methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate?
The InChIKey is AGJWCOMATCIPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-3-30-27(26(29)35)10-14-31(15-11-27)12-6-7-13-32(19-24(33)36-2)25(34)23-17-20(18-28)16-21-8-4-5-9-22(21)23/h4-5,8-9,16-17,30H,3,6-7,10-15,19H2,1-2H3,(H2,29,35).
What are the key properties of methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate?
methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate has a molecular weight of 493.61 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]butyl-(3-cyanonaphthalene-1-carbonyl)amino]acetate is sourced from PubChem (CID 142150764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).